2-[(9-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)oxy]-N,N-dimethylethanamine;(Z)-but-2-enedioic acid

C23H24BrNO5 — CID 6445334

IUPAC2-[(9-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)oxy]-N,N-dimethylethanamine;(Z)-but-2-enedioic acid
SMILESCN(C)CCOC1c2ccccc2C=C(Br)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H20BrNO.C4H4O4/c1-21(2)11-12-22-19-15-8-4-3-7-14(15)13-18(20)16-9-5-6-10-17(16)19;5-3(6)1-2-4(7)8/h3-10,13,19H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFGMPXMZQGXIKED-BTJKTKAUSA-N
MW474.35 g/mol
LogP4.27
Rot. Bonds6

About 2-[(9-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)oxy]-N,N-dimethylethanamine;(Z)-but-2-enedioic acid

2-[(9-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)oxy]-N,N-dimethylethanamine;(Z)-but-2-enedioic acid (PubChem CID 6445334) has the molecular formula C23H24BrNO5 and a molecular weight of 474.35 g/mol. Its IUPAC name is 2-[(9-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)oxy]-N,N-dimethylethanamine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2-[(9-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)oxy]-N,N-dimethylethanamine;(Z)-but-2-enedioic acid
PubChem CID6445334
Molecular FormulaC23H24BrNO5
Molecular Weight474.35 g/mol
Exact Mass473.08
IUPAC Name2-[(9-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)oxy]-N,N-dimethylethanamine;(Z)-but-2-enedioic acid
SMILESCN(C)CCOC1c2ccccc2C=C(Br)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H20BrNO.C4H4O4/c1-21(2)11-12-22-19-15-8-4-3-7-14(15)13-18(20)16-9-5-6-10-17(16)19;5-3(6)1-2-4(7)8/h3-10,13,19H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFGMPXMZQGXIKED-BTJKTKAUSA-N
XLogP4.27
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[(9-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)oxy]-N,N-dimethylethanamine;(Z)-but-2-enedioic acid with MolForge

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Related Compounds

N-isopropyl-N-{2-[(2-methylphenyl)(phenyl)methoxy]ethyl}-2-propanamine
CID 15945589
2-[cyclohexyl-(2-methylphenyl)methoxy]-N,N-dimethylethanamine;oxalic acid
CID 15945590
Hepzidine maleate
CID 5383450
(E)-but-2-enedioic acid;1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine
CID 6537413
(Z)-but-2-enedioic acid;N,N-dimethyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyloxy)ethanamine
CID 23723126
Ethylamine, 2-((10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-yl)oxy)-N,N-dimethyl-, N-oxide, oxalate
CID 37279
Ethylamine, N,N-dimethyl-2-((5,6,11,12-tetrahydrodibenzo(a,e)cycloocten-5-yl)oxy)-, fumarate (1:1)
CID 6433219
Ethylamine, 2-((10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-yl)oxy)-N,N-dimethyl-, maleate (1:1)
CID 6433526
Ethylamine, 2-((10,11-dihydro-3-methyl-5H-dibenzo(a,d)cyclohepten-5-yl)oxy)-N,N-dimethyl-, maleate (1:1)
CID 6433645
Ethylamine, 2-(5H-dibenzo(a,d)cyclohepten-5-yloxy)-N,N-dimethyl-, maleate (1:1)
CID 6433647
Ethylamine, N,N-dimethyl-2-((5,6,7,12-tetrahydrodibenzo(a,d)cycloocten-12-yl)oxy)-, maleate (1:1)
CID 6433651
5H-Dibenzo(a,d)cycloheptene, 10,11-dihydro-5-((2-methylamino)ethoxy)-, hydrogen maleate
CID 6434105

Frequently Asked Questions

What is the IUPAC name of 2-[(9-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)oxy]-N,N-dimethylethanamine;(Z)-but-2-enedioic acid?
The IUPAC name of 2-[(9-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)oxy]-N,N-dimethylethanamine;(Z)-but-2-enedioic acid (CID 6445334) is 2-[(9-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)oxy]-N,N-dimethylethanamine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2-[(9-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)oxy]-N,N-dimethylethanamine;(Z)-but-2-enedioic acid?
The canonical SMILES for 2-[(9-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)oxy]-N,N-dimethylethanamine;(Z)-but-2-enedioic acid is CN(C)CCOC1c2ccccc2C=C(Br)c2ccccc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 2-[(9-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)oxy]-N,N-dimethylethanamine;(Z)-but-2-enedioic acid?
The InChIKey is FGMPXMZQGXIKED-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H20BrNO.C4H4O4/c1-21(2)11-12-22-19-15-8-4-3-7-14(15)13-18(20)16-9-5-6-10-17(16)19;5-3(6)1-2-4(7)8/h3-10,13,19H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-[(9-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)oxy]-N,N-dimethylethanamine;(Z)-but-2-enedioic acid?
2-[(9-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)oxy]-N,N-dimethylethanamine;(Z)-but-2-enedioic acid has a molecular weight of 474.35 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)oxy]-N,N-dimethylethanamine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 6445334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).